3TQC
Structure of the pantothenate kinase (coaA) from Coxiella burnetii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4C |
| Synchrotron site | NSLS |
| Beamline | X4C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.214, 94.698, 75.398 |
| Unit cell angles | 90.00, 106.40, 90.00 |
Refinement procedure
| Resolution | 72.330 - 2.300 |
| R-factor | 0.21381 |
| Rwork | 0.211 |
| R-free | 0.26861 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB CODE 1ESM |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.247 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 46728 | |
| <I/σ(I)> | 22.2 | 4.5 |
| Completeness [%] | 93.9 | 91 |
| Redundancy | 4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 298 | 0.2 M sodium chloride, 10% PEG8000, 0.1 M CHES, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
